ditert-butyl methyl methanetricarboxylate

C13H22O6 — CID 45278404

IUPACditert-butyl methyl methanetricarboxylate
SMILESCOC(=O)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O6/c1-12(2,3)18-10(15)8(9(14)17-7)11(16)19-13(4,5)6/h8H,1-7H3
InChIKeyPEBMWEZXRLWLNX-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.46
Rot. Bonds3

About ditert-butyl methyl methanetricarboxylate

ditert-butyl methyl methanetricarboxylate (PubChem CID 45278404) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is ditert-butyl methyl methanetricarboxylate.

Molecular Properties

Compound Nameditert-butyl methyl methanetricarboxylate
PubChem CID45278404
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Nameditert-butyl methyl methanetricarboxylate
SMILESCOC(=O)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O6/c1-12(2,3)18-10(15)8(9(14)17-7)11(16)19-13(4,5)6/h8H,1-7H3
InChIKeyPEBMWEZXRLWLNX-UHFFFAOYSA-N
XLogP1.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-O-tert-butyl 1-O-methyl (2S)-2-methylpropanedioate
CID 91757639
3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate
CID 141234633
4-O-tert-butyl 1-O-methyl (2S,3R)-2,3-bis(trimethylsilyl)butanedioate
CID 10640362
methyl (2S)-2-hydroxy-3,3-dimethylbutanoate
CID 10953657
2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 175598067
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
tert-butyl 2-(methoxyamino)propanoate
CID 64688772
4-O-tert-butyl 1-O-methyl (3S)-2-hydroxy-3-methylbutanedioate;(3S)-2-hydroxy-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 158944220
1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate
CID 13042474
3-O-tert-butyl 1-O-methyl 2-(3-amino-3-hydroxypropyl)propanedioate
CID 174531674
[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
CID 123691775
1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate
CID 14352279

Frequently Asked Questions

What is the IUPAC name of ditert-butyl methyl methanetricarboxylate?
The IUPAC name of ditert-butyl methyl methanetricarboxylate (CID 45278404) is ditert-butyl methyl methanetricarboxylate.
What is the SMILES notation for ditert-butyl methyl methanetricarboxylate?
The canonical SMILES for ditert-butyl methyl methanetricarboxylate is COC(=O)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl methyl methanetricarboxylate?
The InChIKey is PEBMWEZXRLWLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-12(2,3)18-10(15)8(9(14)17-7)11(16)19-13(4,5)6/h8H,1-7H3.
What are the key properties of ditert-butyl methyl methanetricarboxylate?
ditert-butyl methyl methanetricarboxylate has a molecular weight of 274.31 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl methyl methanetricarboxylate is sourced from PubChem (CID 45278404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).